4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide

C14H18N2O3S2 — CID 70352287

IUPAC4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide
SMILESCN(C)Cc1cc(Cc2csc(S(N)(=O)=O)c2)ccc1O
InChIInChI=1S/C14H18N2O3S2/c1-16(2)8-12-6-10(3-4-13(12)17)5-11-7-14(20-9-11)21(15,18)19/h3-4,6-7,9,17H,5,8H2,1-2H3,(H2,15,18,19)
InChIKeyDQDAOQICQWQFAN-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.75
Rot. Bonds5

About 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide

4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide (PubChem CID 70352287) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide
PubChem CID70352287
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide
SMILESCN(C)Cc1cc(Cc2csc(S(N)(=O)=O)c2)ccc1O
InChIInChI=1S/C14H18N2O3S2/c1-16(2)8-12-6-10(3-4-13(12)17)5-11-7-14(20-9-11)21(15,18)19/h3-4,6-7,9,17H,5,8H2,1-2H3,(H2,15,18,19)
InChIKeyDQDAOQICQWQFAN-UHFFFAOYSA-N
XLogP1.75
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide (CID 70352287) is 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide is CN(C)Cc1cc(Cc2csc(S(N)(=O)=O)c2)ccc1O.
What is the InChIKey of 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide?
The InChIKey is DQDAOQICQWQFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-16(2)8-12-6-10(3-4-13(12)17)5-11-7-14(20-9-11)21(15,18)19/h3-4,6-7,9,17H,5,8H2,1-2H3,(H2,15,18,19).
What are the key properties of 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide?
4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 326.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 70352287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).